1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile

C26H15N7O2S3 — CID 164949791

About 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile

1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 164949791) has the molecular formula C26H15N7O2S3 and a molecular weight of 553.65 g/mol. Its IUPAC name is 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 164949791
• Molecular Formula: C26H15N7O2S3
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.04
• IUPAC Name: 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(C)C(=O)/C1=N/c1ncc(-c2cc3c(s2)c2sc4ccccc4c2n3C)c2nsnc12
• InChI: InChI=1S/C26H15N7O2S3/c1-11-13(9-27)25(34)33(3)26(35)18(11)29-24-20-19(30-38-31-20)14(10-28-24)17-8-15-22(37-17)23-21(32(15)2)12-6-4-5-7-16(12)36-23/h4-8,10H,1-3H3/b29-18+
• InChIKey: DASYKUTXUSAXFF-RDRPBHBLSA-N
• XLogP: 5.59
• TPSA: 117.13 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile (CID 164949791) is 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile is CC1=C(C#N)C(=O)N(C)C(=O)/C1=N/c1ncc(-c2cc3c(s2)c2sc4ccccc4c2n3C)c2nsnc12.

What is the InChIKey of 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is DASYKUTXUSAXFF-RDRPBHBLSA-N. The full InChI is InChI=1S/C26H15N7O2S3/c1-11-13(9-27)25(34)33(3)26(35)18(11)29-24-20-19(30-38-31-20)14(10-28-24)17-8-15-22(37-17)23-21(32(15)2)12-6-4-5-7-16(12)36-23/h4-8,10H,1-3H3/b29-18+.

What are the key properties of 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile?

1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 553.65 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-dimethyl-5-[[7-(15-methyl-8,11-dithia-15-azatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2,4,6,10(14),12-hexaen-12-yl)-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl]imino]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 164949791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).